2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole;N-[2-fluoro-3-(2-methoxyphenyl)butyl]quinolin-3-amine

C42H41FN6OS — CID 159336798

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole;N-[2-fluoro-3-(2-methoxyphenyl)butyl]quinolin-3-amine

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole;N-[2-fluoro-3-(2-methoxyphenyl)butyl]quinolin-3-amine (PubChem CID 159336798) has the molecular formula C42H41FN6OS and a molecular weight of 696.90 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole;N-[2-fluoro-3-(2-methoxyphenyl)butyl]quinolin-3-amine.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole;N-[2-fluoro-3-(2-methoxyphenyl)butyl]quinolin-3-amine
• PubChem CID: 159336798
• Molecular Formula: C42H41FN6OS
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.30
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole;N-[2-fluoro-3-(2-methoxyphenyl)butyl]quinolin-3-amine
• SMILES: CC(c1ccc2nccnc2c1)c1cnc(N2CCc3ccccc3C2)s1.COc1ccccc1C(C)C(F)CNc1cnc2ccccc2c1
• InChI: InChI=1S/C22H20N4S.C20H21FN2O/c1-15(17-6-7-19-20(12-17)24-10-9-23-19)21-13-25-22(27-21)26-11-8-16-4-2-3-5-18(16)14-26;1-14(17-8-4-6-10-20(17)24-2)18(21)13-22-16-11-15-7-3-5-9-19(15)23-12-16/h2-7,9-10,12-13,15H,8,11,14H2,1H3;3-12,14,18,22H,13H2,1-2H3
• InChIKey: LFQKYFDPCXKUOS-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 76.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.90
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole;N-[2-fluoro-3-(2-methoxyphenyl)butyl]quinolin-3-amine?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole;N-[2-fluoro-3-(2-methoxyphenyl)butyl]quinolin-3-amine (CID 159336798) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole;N-[2-fluoro-3-(2-methoxyphenyl)butyl]quinolin-3-amine.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole;N-[2-fluoro-3-(2-methoxyphenyl)butyl]quinolin-3-amine?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole;N-[2-fluoro-3-(2-methoxyphenyl)butyl]quinolin-3-amine is CC(c1ccc2nccnc2c1)c1cnc(N2CCc3ccccc3C2)s1.COc1ccccc1C(C)C(F)CNc1cnc2ccccc2c1.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole;N-[2-fluoro-3-(2-methoxyphenyl)butyl]quinolin-3-amine?

The InChIKey is LFQKYFDPCXKUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4S.C20H21FN2O/c1-15(17-6-7-19-20(12-17)24-10-9-23-19)21-13-25-22(27-21)26-11-8-16-4-2-3-5-18(16)14-26;1-14(17-8-4-6-10-20(17)24-2)18(21)13-22-16-11-15-7-3-5-9-19(15)23-12-16/h2-7,9-10,12-13,15H,8,11,14H2,1H3;3-12,14,18,22H,13H2,1-2H3.

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole;N-[2-fluoro-3-(2-methoxyphenyl)butyl]quinolin-3-amine?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole;N-[2-fluoro-3-(2-methoxyphenyl)butyl]quinolin-3-amine has a molecular weight of 696.90 g/mol, XLogP of 9.60, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-(1-quinoxalin-6-ylethyl)-1,3-thiazole;N-[2-fluoro-3-(2-methoxyphenyl)butyl]quinolin-3-amine is sourced from PubChem (CID 159336798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).